Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D3639: Butyl cyclohexyl phthalate
6779 -OEChem-10171908413D 46 47 0 0 0 0 0 0 0999 V2000 0.8909 -1.9381 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -0.6187 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 1.7688 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 0.9615 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -1.3885 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -2.2677 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.0458 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -1.6675 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 0.6462 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -0.2336 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.2691 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -1.4279 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -0.4309 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -2.5969 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 3.9645 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 3.0334 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 3.4131 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -0.6090 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.8040 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -2.7748 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -1.7808 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 4.3662 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.3909 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.2723 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -2.4022 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 0.0640 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 0.6914 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -2.2840 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -1.6814 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 0.7699 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 1.6451 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 0.1898 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -0.2368 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -3.3952 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 4.9496 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 4.0932 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 3.4611 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 2.8922 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 2.4481 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 3.2448 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 0.1581 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -3.6886 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -1.9198 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 3.9512 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 4.5335 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 5.3346 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6779 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 65 66 81 84 83 49 77 25 15 36 75 67 2 43 92 88 48 103 27 53 22 110 74 112 93 11 7 50 21 17 102 57 80 71 97 86 78 8 85 13 54 41 29 5 40 98 26 20 33 3 99 34 68 79 107 46 38 10 108 113 19 90 4 64 95 47 111 72 14 89 94 63 18 42 60 28 101 59 45 12 24 30 23 114 100 55 56 6 87 39 61 91 9 37 35 76 70 44 82 69 62 52 104 31 96 58 105 32 109 106 51 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 11 0.63 12 0.09 13 0.09 14 -0.15 16 0.28 18 -0.15 19 0.63 2 -0.57 20 -0.15 21 -0.15 3 -0.43 34 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 22 hydrophobe 1 4 acceptor 6 12 13 14 18 20 21 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001A7B00000001 > <PUBCHEM_MMFF94_ENERGY> 48.5672 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17619631277187384281 10366900 7 18189619517490428090 11036077 51 17831014633082533962 11221954 11 17696753255466905380 11578080 2 17315621061971449975 12156800 1 16479721585903447800 12293681 160 17975954489893237421 12596602 18 17603851322718324136 12633257 1 18338531814594486219 12788726 201 18122613955832438920 13140716 1 18195532488954896602 138480 1 15239197213717818128 14022349 108 17907590472797165321 14142880 1 17916030062133004177 14363568 33 18124885805128838632 14787075 74 17897173635264074266 14866123 147 16823613364112227482 17780758 139 17970325080695788706 17980427 23 17916604093713822803 19049666 15 18122633747089835174 19930381 70 17905887333496194706 20510252 161 18261675857339636367 20600515 1 18189917360887697389 22182937 141 17981049617495255184 23419403 2 18116983589342527823 23558518 356 17621322334101324804 23559900 14 18041557073763995134 23845131 108 17397277027701394921 35225 105 17246718829549281169 392239 28 17835253242435263865 539174 4 17697611235313999033 6287921 2 17693101077324055194 69474 34 18338807813830688187 9981440 41 17981024345897395850 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 7.12 5.11 1.37 5.63 6.96 -0.17 -4.96 1.77 0.44 1.99 -0.87 0.28 1.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.669 > <PUBCHEM_SHAPE_VOLUME> 244.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3639: Butyl cyclohexyl phthalate
